6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

C22H22ClN3O5 — CID 91889739

IUPAC6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3n(n2)CC(c2ccc(Cl)cc2)OC3)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O5/c1-28-18-8-15(9-19(29-2)21(18)30-3)24-22(27)17-10-16-12-31-20(11-26(16)25-17)13-4-6-14(23)7-5-13/h4-10,20H,11-12H2,1-3H3,(H,24,27)
InChIKeyMKQQNTGGIRZHJH-UHFFFAOYSA-N
MW443.89 g/mol
LogP4.09
Rot. Bonds6

About 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide

6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (PubChem CID 91889739) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
PubChem CID91889739
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3n(n2)CC(c2ccc(Cl)cc2)OC3)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O5/c1-28-18-8-15(9-19(29-2)21(18)30-3)24-22(27)17-10-16-12-31-20(11-26(16)25-17)13-4-6-14(23)7-5-13/h4-10,20H,11-12H2,1-3H3,(H,24,27)
InChIKeyMKQQNTGGIRZHJH-UHFFFAOYSA-N
XLogP4.09
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide (CID 91889739) is 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is COc1cc(NC(=O)c2cc3n(n2)CC(c2ccc(Cl)cc2)OC3)cc(OC)c1OC.
What is the InChIKey of 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
The InChIKey is MKQQNTGGIRZHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-28-18-8-15(9-19(29-2)21(18)30-3)24-22(27)17-10-16-12-31-20(11-26(16)25-17)13-4-6-14(23)7-5-13/h4-10,20H,11-12H2,1-3H3,(H,24,27).
What are the key properties of 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide?
6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide has a molecular weight of 443.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxamide is sourced from PubChem (CID 91889739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).